I tried to run SP calculation(aug-cc-pVTZ, MP2, RCA_DIIS, PCM).
And there are 309 shells and 943 basis functions.
I give 32 core and MEM_TOTAL = 160000, AO2MO_DISK = 8000.
The SCF calculation was completed without any problems, but the next step did not proceed and the following error was guided.
In TrnAlg: available memory = 20000000
needed mmory = 30377976
Q-Chem fatal error occurred in module 0, line 283:
Insufficient memory for semidirect MP2
I looked at the manual, but there was no explanation for “In TrnAlg”, and changing the MEM_TOTAL and AO2MO_DISK did not change the error message.
And what’s really confusing is what “mmory” is.
Please help me.